GENERAL INFO

Title: 1_Int1b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 16 H 16 N 5 O 2 Pt 1
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1161.77429017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.9044 1.6284 3.4114 24.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4828 -58.8153 -154.5861 -3.5687 5.4366 1.8125

JOB |

Energies

Energy Value Units
SCF Done: -1161.77429017 Eh
Zero-point correction 0.305907 Eh
Thermal correction to Energy 0.326780 Eh
Thermal correction to Enthalpy 0.327724 Eh
Thermal correction to Gibbs Free Energy 0.257560 Eh
Sum of electronic and zero-point Energies -1161.468383 Eh
Sum of electronic and thermal Energies -1161.447510 Eh
Sum of electronic and thermal Enthalpies -1161.446566 Eh
Sum of electronic and thermal Free Energies -1161.516730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.9134 2.5982 0.8026 22.0815

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7551 -62.9798 -157.1944 -2.1201 -1.5036 1.3418

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